NPASS drugs

Drug Information

Drug ID:	NPD7621
Drug Name:
Molecular Formula:	C31H42N6O7
Canonical SMILES:	CC(C[C@@H]1N=C(O)[C@H](N=C(O)[C@@H]2CCCN2C(=O)[C@H](N=C([C@H](N=C1O)Cc1c[nH]c2c1cccc2)O)CC(=O)O)C(C)C)C
Standard InCHI:	InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1
Standard InCHIKey:	VYCMAAOURFJIHD-PJNXIOHISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7621

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	246
0.1-0.2	1736
0.2-0.3	11997
0.3-0.4	11925
0.4-0.5	1816
0.5-0.6	1582
0.6-0.7	1054
0.7-0.8	447
0.8-0.85	61
0.85-0.9	19
0.9-0.95	6
0.95-1	1

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC293917
High Similarity	0.9489	NPC213629
High Similarity	0.9091	NPC473376
High Similarity	0.9076	NPC171317
High Similarity	0.9076	NPC473640
High Similarity	0.9032	NPC475506
High Similarity	0.9027	NPC100321
High Similarity	0.8984	NPC155143
High Similarity	0.886	NPC75634
High Similarity	0.884	NPC94752

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Drug Structure

NPD7621 OpenBabel08211712022D 50 53 0 0 1 0 0 0 0 0999 V2000 1.8116 5.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 6.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 5.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 4.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9318 -0.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9318 -1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0657 0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0657 -1.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 4.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9396 1.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6609 -0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 5.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 4.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2486 0.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1997 -0.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1997 -1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 3.8698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9615 1.2872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8605 -0.6045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8786 -2.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.5743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5547 3.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 0.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2486 -1.4898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 2.2872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 4.1789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 -0.2955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 2.7653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 -1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 -3.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 3.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 -0.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7957 1.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 5.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -1.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9396 -2.4409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 -3.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 4.7830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -1.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2957 2.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 5.7685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 19 2 0 0 0 0 9 20 2 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 14 25 1 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 32 1 0 0 0 0 21 12 1 1 0 0 0 21 27 1 0 0 0 0 21 34 1 0 0 0 0 22 13 1 6 0 0 0 22 28 1 0 0 0 0 22 33 1 0 0 0 0 23 14 1 6 0 0 0 23 31 1 0 0 0 0 23 35 1 0 0 0 0 24 10 1 1 0 0 0 24 29 1 0 0 0 0 24 37 1 0 0 0 0 25 38 2 0 0 0 0 25 39 1 0 0 0 0 26 17 1 6 0 0 0 26 30 1 0 0 0 0 26 36 1 0 0 0 0 27 33 2 3 0 0 0 27 40 1 0 0 0 0 28 35 2 3 0 0 0 28 41 1 0 0 0 0 29 36 2 3 0 0 0 29 42 1 0 0 0 0 30 34 2 3 0 0 0 30 43 1 0 0 0 0 31 37 1 0 0 0 0 31 44 2 0 0 0 0 32 45 1 0 0 0 0 39 46 1 0 0 0 0 40 47 1 0 0 0 0 41 48 1 0 0 0 0 42 49 1 0 0 0 0 43 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000342
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	443289
ChEBI
CAS Number

Drug Properties

Molecular Weight	610.31
ALogP	-1.4727
MLogP	3.44
XLogP	2.506
HDA	13
HBD	6
Rotatable Bonds	16
TPSA	203.76
RO5 Violation	2