NPASS drugs

Drug Information

Drug ID:	NPD7435
Drug Name:	galarubicin
Molecular Formula:	C30H32FNO13
Canonical SMILES:	NCCC(=O)OCC(=O)[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2F)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
Standard InCHI:	"InChI=1S/C30H32FNO13/c1-11-23(35)28(40)22(31)29(44-11)45-15-9-30(41,16(33)10-43-17(34)6-7-32)8-13-19(15)27(39)21-20(25(13)37)24(36)12-4-3-5-14(42-2)18(12)26(21)38/h3-5,11,15,22-23,28-29,35,37,39-41H,6-10,32H2,1-2H3/t11-,15-,22+,23+,28-,29-,30-/m0/s1"
Standard InCHIKey:	CKXIPXAIFMTQCS-LRDUUELOSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7435

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	44090
0.1-0.2	159982
0.2-0.3	7459
0.3-0.4	124
0.4-0.5	47
0.5-0.6	34
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6082	NPC487573
Remote Similarity	0.6082	NPC611676
Remote Similarity	0.5979	NPC55094
Remote Similarity	0.5979	NPC109403
Remote Similarity	0.5979	NPC37318
Remote Similarity	0.5979	NPC559703
Remote Similarity	0.5979	NPC612087
Remote Similarity	0.59	NPC468994
Remote Similarity	0.59	NPC599791
Remote Similarity	0.58	NPC261012
Remote Similarity	0.58	NPC314738
Remote Similarity	0.58	NPC23467
Remote Similarity	0.58	NPC599904
Remote Similarity	0.5524	NPC512117
Remote Similarity	0.5524	NPC548113
Remote Similarity	0.5524	NPC567919
Remote Similarity	0.5481	NPC524103
Remote Similarity	0.5481	NPC551304
Remote Similarity	0.5481	NPC573717
Remote Similarity	0.5481	NPC587726
Remote Similarity	0.5481	NPC593984
Remote Similarity	0.5481	NPC600087
Remote Similarity	0.5455	NPC503116
Remote Similarity	0.5446	NPC510219
Remote Similarity	0.5446	NPC572620
Remote Similarity	0.54	NPC532268
Remote Similarity	0.54	NPC574720
Remote Similarity	0.54	NPC582713
Remote Similarity	0.54	NPC603200
Remote Similarity	0.537	NPC558539
Remote Similarity	0.537	NPC559618
Remote Similarity	0.537	NPC573204
Remote Similarity	0.5243	NPC549797
Remote Similarity	0.5243	NPC601855
Remote Similarity	0.5088	NPC530848
Remote Similarity	0.5046	NPC588029

Drug Structure

NPD7435 OpenBabel08211712022D 52 56 0 0 1 0 0 0 0 0999 V2000 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5981 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5981 -2.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0981 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5981 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5981 -2.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0981 -3.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 42 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 12 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 32 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 16 1 0 0 0 0 10 43 1 0 0 0 0 11 1 1 6 0 0 0 11 23 1 0 0 0 0 11 44 1 0 0 0 0 12 18 2 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 25 2 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 1 0 0 0 16 33 2 0 0 0 0 17 34 2 0 0 0 0 17 43 1 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 22 31 1 6 0 0 0 23 28 1 0 0 0 0 23 35 1 6 0 0 0 24 36 2 0 0 0 0 25 37 1 0 0 0 0 26 38 2 0 0 0 0 27 39 1 0 0 0 0 28 40 1 6 0 0 0 29 44 1 0 0 0 0 29 45 1 1 0 0 0 30 16 1 6 0 0 0 30 41 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 35 48 1 0 0 0 0 37 49 1 0 0 0 0 39 50 1 0 0 0 0 40 51 1 0 0 0 0 41 52 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008216
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	633.19
ALogP	-3.7462
MLogP	3.11
XLogP	-2.103
HDA	11
HBD	6
Rotatable Bonds	18
TPSA	232.37
RO5 Violation	2